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ASINEX-ZINC05022427

 MMsINC code: MMs00438127
Type: Neutral
Formula: C15H21FN2O
SMILES:   Fc1ccccc1C(=O)N1CCN(CC1)C(CC)C
InChI:   InChI=1/C15H21FN2O/c1-3-12(2)17-8-10-18(11-9-17)15(19)13-6-4-5-7-14(13)16/h4-7,12H,3,8-11H2,1-2H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.2819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.344 g/mol  logS: -2.62292  SlogP: 2.382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158216  Sterimol/B1: 2.65678  Sterimol/B2: 2.9266  Sterimol/B3: 5.08643
  Sterimol/B4: 5.79131  Sterimol/L: 13.7208 
 
 Surface and Volume Properties
  Accessible surface: 496.048  Positive charged surface: 329.447  Negative charged surface: 166.601  Volume: 265.75
  Hydrophobic surface: 423.549  Hydrophilic surface: 72.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00438128
ASINEX-ZINC05022427